N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-2-(propylsulfanyl)acetamide

• ChemBase编号: 665251
• 分子式: C16H25NOS2
• 平均质量: 311.5058
• 单一同位素质量: 311.13775643
• SMILES: N(C(=O)CSCCC)(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: CCCSCC(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C16H25NOS2/c1-3-10-19-12-16(18)17(14-6-4-5-7-14)11-15-9-8-13(2)20-15/h8-9,14H,3-7,10-12H2,1-2H3
• InChIKey: CTYYHFQURHMCEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-2-(propylsulfanyl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-2-(propylsulfanyl)acetamide
• 别名: N-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]-2-(propylthio)acetamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.444108
• LogD (pH = 7.4): 4.444108
• Log P: 4.444108
• 摩尔折射率: 89.0333 cm^3
• 极化性: 34.537273 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.29
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7